1-[2-chloro-5-(4-methylphenyl)sulfanyl-4-nitrophenyl]pyrrole

C17H13ClN2O2S — CID 2728526

IUPAC1-[2-chloro-5-(4-methylphenyl)sulfanyl-4-nitrophenyl]pyrrole
SMILESCc1ccc(Sc2cc(-n3cccc3)c(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H13ClN2O2S/c1-12-4-6-13(7-5-12)23-17-11-15(19-8-2-3-9-19)14(18)10-16(17)20(21)22/h2-11H,1H3
InChIKeySCMLQBDVGABDHP-UHFFFAOYSA-N
MW344.82 g/mol
LogP5.50
Rot. Bonds4

About 1-[2-chloro-5-(4-methylphenyl)sulfanyl-4-nitrophenyl]pyrrole

1-[2-chloro-5-(4-methylphenyl)sulfanyl-4-nitrophenyl]pyrrole (PubChem CID 2728526) has the molecular formula C17H13ClN2O2S and a molecular weight of 344.82 g/mol. Its IUPAC name is 1-[2-chloro-5-(4-methylphenyl)sulfanyl-4-nitrophenyl]pyrrole.

Molecular Properties

Compound Name1-[2-chloro-5-(4-methylphenyl)sulfanyl-4-nitrophenyl]pyrrole
PubChem CID2728526
Molecular FormulaC17H13ClN2O2S
Molecular Weight344.82 g/mol
Exact Mass344.04
IUPAC Name1-[2-chloro-5-(4-methylphenyl)sulfanyl-4-nitrophenyl]pyrrole
SMILESCc1ccc(Sc2cc(-n3cccc3)c(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H13ClN2O2S/c1-12-4-6-13(7-5-12)23-17-11-15(19-8-2-3-9-19)14(18)10-16(17)20(21)22/h2-11H,1H3
InChIKeySCMLQBDVGABDHP-UHFFFAOYSA-N
XLogP5.50
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.82
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
5-chloro-2-nitro-4-pyrrol-1-ylaniline
CID 18548859
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene
CID 91876729
1-(2,5-dimethyl-4-nitrophenyl)pyrrole
CID 103145640
2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-dithiolane
CID 2747654
N,N-diethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 18286941
4-methyl-3-(4-methylphenyl)sulfanyl-5-nitrobenzoic acid
CID 63539035
4-(4-methyl-2-nitrophenyl)sulfanylbenzamide
CID 67249721
4-chloro-2-nitro-5-phenylsulfanylaniline
CID 13166638
2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene
CID 132550029
1-fluoro-3-(4-methylphenyl)sulfanyl-2-nitrobenzene
CID 62689821

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(4-methylphenyl)sulfanyl-4-nitrophenyl]pyrrole?
The IUPAC name of 1-[2-chloro-5-(4-methylphenyl)sulfanyl-4-nitrophenyl]pyrrole (CID 2728526) is 1-[2-chloro-5-(4-methylphenyl)sulfanyl-4-nitrophenyl]pyrrole.
What is the SMILES notation for 1-[2-chloro-5-(4-methylphenyl)sulfanyl-4-nitrophenyl]pyrrole?
The canonical SMILES for 1-[2-chloro-5-(4-methylphenyl)sulfanyl-4-nitrophenyl]pyrrole is Cc1ccc(Sc2cc(-n3cccc3)c(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-chloro-5-(4-methylphenyl)sulfanyl-4-nitrophenyl]pyrrole?
The InChIKey is SCMLQBDVGABDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2S/c1-12-4-6-13(7-5-12)23-17-11-15(19-8-2-3-9-19)14(18)10-16(17)20(21)22/h2-11H,1H3.
What are the key properties of 1-[2-chloro-5-(4-methylphenyl)sulfanyl-4-nitrophenyl]pyrrole?
1-[2-chloro-5-(4-methylphenyl)sulfanyl-4-nitrophenyl]pyrrole has a molecular weight of 344.82 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(4-methylphenyl)sulfanyl-4-nitrophenyl]pyrrole is sourced from PubChem (CID 2728526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).